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| ID | Project | Category | View Status | Date Submitted | Last Update |
| 0000108 | Rosetta | [All Projects] Input Handling | public | 2012-09-19 13:31 | 2012-09-19 13:47 |
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| Reporter | rmoretti | |
| Assigned To | | |
| Priority | normal | Severity | minor | Reproducibility | always |
| Status | new | Resolution | open | |
| Platform | All platforms | OS | Any | OS Version | Any |
| Product Version | Trunk | |
| Fixed in Version | | |
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| Summary | 0000108: molfile_to_params.py does not play well with backrub |
| Description | When setting up a ligand/non-canonical amino acid with molfile_to_params.py, it cheats and give X to all atoms for the molecular mechanics atom types. While normally this isn't a problem, it can cause issues with things like backrub, which expect parameterizable MM atom types and crash if given X's (cf. http://www.rosettacommons.org/content/backrub-params-files [^] )
It might be nice to have molfile_to_params.py give semi-reasonable MM atom types to ligand atoms. (If more precise atom typing is desired, people can always post edit the params file.) |
| Tags | No tags attached. |
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| Application(s) Affected | molfile_to_params.py; backrub |
| Command Line Used | any with backrub |
| Developer Options | Feature Request |
| Fixed in SVN Version | |
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| Attached Files | |
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